ITCMDBv1
IngredientID 2440

2-phenylethyl beta-primeveroside

C19H28O10

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2440
Core Entity Id
5899
Source Entity Count
1
Preferred Name
2-phenylethyl beta-primeveroside
Name En
Pubchem Id
131129
Smiles Canonical
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O
Molecular Formula
C19H28O10
Molecular Weight
416.4230
Inchikey
ZRGXCWYRIBRSQA-BMVMOQKNSA-N
Inchi
InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1
Isomeric Smiles
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)O)O
Cas Id
129932-48-5
Ob Score
Mol Logp
-2.4911
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
7
Drug Likeness
0.2810
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2-phenylethyl beta-primeveroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-phenylethyl beta-primeveroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-(2-phenylethoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-(2-phenylethoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-Phenethoxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-Phenethoxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
129932-48-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
129932-48-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenethyl
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenethyl |A-primeveroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenylethyl 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
2-phenylethyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-phenylethyl β-primeveroside
Role
alias
Source
TCMBank
Preferred
No
Name
A-primeveroside
Role
alias
Source
HERB_v2
Preferred
No
Name
PAXGP
Role
alias
Source
HERB_v2
Preferred
No
Name
PAXGP
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenethyl alcohol xylopyranosyl-(1-6)-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenethyl alcohol xylopyranosyl-(1-6)-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21853659
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21853659
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4S,5S,6R)-2-(2-phenylethoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-Phenethoxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3,4,5-triol129932-48-52-Phenethyl2-Phenethyl |A-primeveroside2-Phenylethyl 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside2-phenylethyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside2-phenylethyl β-primeverosideA-primeverosidePAXGPPhenethyl alcohol xylopyranosyl-(1-6)-glucopyranosideSCHEMBL21853659

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006317
Npass
NPC84434
Tcmid
34770
Pub Chem
131129
Tcmbank
TCMBANKIN058482

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1
Mol Wt
416.423
Smiles
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O
Mol Log P
-2.491099999999997
In Ch Ikey
ZRGXCWYRIBRSQA-BMVMOQKNSA-N
Num Hdonors
6
Drug Likeness
0.281
Num Hacceptors
10
Isomeric Smiles
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)O)O
Canonical Smiles
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O
Herb Alias Names
129932-48-5PAXGPPhenethyl alcohol xylopyranosyl-(1-6)-glucopyranoside2-Phenethyl |A-primeveroside(2R,3R,4S,5S,6R)-2-(2-phenylethoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol2-Phenylethyl 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside2-phenylethyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside(2R,3R,4S,5S,6R)-2-Phenethoxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3,4,5-triolSCHEMBL21853659
Molecular Weight
416.42
Molecular Formula
C19H28O10
Molecular Formula
C19H28O10
Num Rotatable Bonds
7